CID 58181055

C8H15BN2O2 — CID 58181055

IUPAC—
SMILES[B]CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C8H15BN2O2/c1-2-13-8(12)11-5-3-10(7-9)4-6-11/h2-7H2,1H3
InChIKeyALEYHXRTWNJBCW-UHFFFAOYSA-N
MW182.03 g/mol
LogP-0.11
Rot. Bonds2

About CID 58181055

CID 58181055 (PubChem CID 58181055) has the molecular formula C8H15BN2O2 and a molecular weight of 182.03 g/mol.

Molecular Properties

Compound NameCID 58181055
PubChem CID58181055
Molecular FormulaC8H15BN2O2
Molecular Weight182.03 g/mol
Exact Mass182.12
IUPAC Name—
SMILES[B]CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C8H15BN2O2/c1-2-13-8(12)11-5-3-10(7-9)4-6-11/h2-7H2,1H3
InChIKeyALEYHXRTWNJBCW-UHFFFAOYSA-N
XLogP-0.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-carbamoylpiperazine-1-carboxylate
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ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-(2-hydrazinyl-2-oxoethyl)piperazine-1-carboxylate
CID 107877747
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
CID 58731641
CID 58731641
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
ethyl 4-[(E)-2-methylbut-2-enyl]piperazine-1-carboxylate
CID 783685
ethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108522953
ethyl 4-[3-amino-2-(dimethylamino)propyl]piperazine-1-carboxylate
CID 112516726

Frequently Asked Questions

What is the IUPAC name of CID 58181055?
The IUPAC name of CID 58181055 (CID 58181055) is not available.
What is the SMILES notation for CID 58181055?
The canonical SMILES for CID 58181055 is [B]CN1CCN(C(=O)OCC)CC1.
What is the InChIKey of CID 58181055?
The InChIKey is ALEYHXRTWNJBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN2O2/c1-2-13-8(12)11-5-3-10(7-9)4-6-11/h2-7H2,1H3.
What are the key properties of CID 58181055?
CID 58181055 has a molecular weight of 182.03 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58181055 is sourced from PubChem (CID 58181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).